Molecule

ID:7131

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClFO₂
Molecular Mass
202.6100232
Exact Mass
202.0196854
Charge
0
InChI
InChI=1S/C9H8ClFO2/c1-5-2-3-7(10)6(9(5)11)4-8(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKey
WVPCYTGXJQYSCV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(Cl)ccc(c1F)C
Isomeric Smiles
c1cc(c(c(c1Cl)CC(=O)O)F)C
Calculated Properties
JChem
Acid pKa
3.518984
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.897746
LogD (pH = 7.4)
-0.49846652
Log P
2.8711622
Molar Refractivity
47.428
Polarizability
17.95585
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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